methyl 3-bromothiophene-2-carboxylate

C6H5BrO2S — CID 2740074

IUPACmethyl 3-bromothiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Br
InChIInChI=1S/C6H5BrO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
InChIKeyPEGSJNCGPSIJOX-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.30
Rot. Bonds1

About methyl 3-bromothiophene-2-carboxylate

methyl 3-bromothiophene-2-carboxylate (PubChem CID 2740074) has the molecular formula C6H5BrO2S and a molecular weight of 221.07 g/mol. Its IUPAC name is methyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromothiophene-2-carboxylate
PubChem CID2740074
Molecular FormulaC6H5BrO2S
Molecular Weight221.07 g/mol
Exact Mass219.92
IUPAC Namemethyl 3-bromothiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Br
InChIInChI=1S/C6H5BrO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
InChIKeyPEGSJNCGPSIJOX-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromothiophene-2-carboxylate?
The IUPAC name of methyl 3-bromothiophene-2-carboxylate (CID 2740074) is methyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 3-bromothiophene-2-carboxylate is COC(=O)c1sccc1Br.
What is the InChIKey of methyl 3-bromothiophene-2-carboxylate?
The InChIKey is PEGSJNCGPSIJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3.
What are the key properties of methyl 3-bromothiophene-2-carboxylate?
methyl 3-bromothiophene-2-carboxylate has a molecular weight of 221.07 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 2740074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).